Information card for entry 2226822

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Bromophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1ccccc1OC
• Title of publication: (<i>E</i>)-1-(4-Bromophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Narayana, B.; Kamath, Prakash K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1995
• a: 17.729 ± 0.004 Å
• b: 4.3505 ± 0.0009 Å
• c: 19.335 ± 0.004 Å
• α: 90°
• β: 116.93 ± 0.03°
• γ: 90°
• Cell volume: 1329.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.323
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes